2-cyano-4-[methyl(spiro[2.5]octan-6-ylmethyl)amino]pyrimidine-5-carboxylic acid

C16H20N4O2 — CID 68703606

IUPAC2-cyano-4-[methyl(spiro[2.5]octan-6-ylmethyl)amino]pyrimidine-5-carboxylic acid
SMILESCN(CC1CCC2(CC1)CC2)c1nc(C#N)ncc1C(=O)O
InChIInChI=1S/C16H20N4O2/c1-20(10-11-2-4-16(5-3-11)6-7-16)14-12(15(21)22)9-18-13(8-17)19-14/h9,11H,2-7,10H2,1H3,(H,21,22)
InChIKeyYCEYBUDRPYBVOB-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.45
Rot. Bonds4

About 2-cyano-4-[methyl(spiro[2.5]octan-6-ylmethyl)amino]pyrimidine-5-carboxylic acid

2-cyano-4-[methyl(spiro[2.5]octan-6-ylmethyl)amino]pyrimidine-5-carboxylic acid (PubChem CID 68703606) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-cyano-4-[methyl(spiro[2.5]octan-6-ylmethyl)amino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-cyano-4-[methyl(spiro[2.5]octan-6-ylmethyl)amino]pyrimidine-5-carboxylic acid
PubChem CID68703606
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name2-cyano-4-[methyl(spiro[2.5]octan-6-ylmethyl)amino]pyrimidine-5-carboxylic acid
SMILESCN(CC1CCC2(CC1)CC2)c1nc(C#N)ncc1C(=O)O
InChIInChI=1S/C16H20N4O2/c1-20(10-11-2-4-16(5-3-11)6-7-16)14-12(15(21)22)9-18-13(8-17)19-14/h9,11H,2-7,10H2,1H3,(H,21,22)
InChIKeyYCEYBUDRPYBVOB-UHFFFAOYSA-N
XLogP2.45
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-[methyl(spiro[2.5]octan-6-ylmethyl)amino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-cyano-4-[methyl(spiro[2.5]octan-6-ylmethyl)amino]pyrimidine-5-carboxylic acid (CID 68703606) is 2-cyano-4-[methyl(spiro[2.5]octan-6-ylmethyl)amino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-cyano-4-[methyl(spiro[2.5]octan-6-ylmethyl)amino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-cyano-4-[methyl(spiro[2.5]octan-6-ylmethyl)amino]pyrimidine-5-carboxylic acid is CN(CC1CCC2(CC1)CC2)c1nc(C#N)ncc1C(=O)O.
What is the InChIKey of 2-cyano-4-[methyl(spiro[2.5]octan-6-ylmethyl)amino]pyrimidine-5-carboxylic acid?
The InChIKey is YCEYBUDRPYBVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-20(10-11-2-4-16(5-3-11)6-7-16)14-12(15(21)22)9-18-13(8-17)19-14/h9,11H,2-7,10H2,1H3,(H,21,22).
What are the key properties of 2-cyano-4-[methyl(spiro[2.5]octan-6-ylmethyl)amino]pyrimidine-5-carboxylic acid?
2-cyano-4-[methyl(spiro[2.5]octan-6-ylmethyl)amino]pyrimidine-5-carboxylic acid has a molecular weight of 300.36 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-[methyl(spiro[2.5]octan-6-ylmethyl)amino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 68703606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).